3-[(2,3-dichlorophenyl)methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide

C20H22Cl2N4O3S — CID 22388564

IUPAC3-[(2,3-dichlorophenyl)methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide
SMILESCCCCCS(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3cccc(Cl)c3Cl)c2n1
InChIInChI=1S/C20H22Cl2N4O3S/c1-3-4-5-11-30(28,29)25-20(27)17-10-9-16-19(24-17)26(13(2)23-16)12-14-7-6-8-15(21)18(14)22/h6-10H,3-5,11-12H2,1-2H3,(H,25,27)
InChIKeyXYCFFLLIGIAMTD-UHFFFAOYSA-N
MW469.39 g/mol
LogP4.34
Rot. Bonds8

About 3-[(2,3-dichlorophenyl)methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide

3-[(2,3-dichlorophenyl)methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide (PubChem CID 22388564) has the molecular formula C20H22Cl2N4O3S and a molecular weight of 469.39 g/mol. Its IUPAC name is 3-[(2,3-dichlorophenyl)methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[(2,3-dichlorophenyl)methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide
PubChem CID22388564
Molecular FormulaC20H22Cl2N4O3S
Molecular Weight469.39 g/mol
Exact Mass468.08
IUPAC Name3-[(2,3-dichlorophenyl)methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide
SMILESCCCCCS(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3cccc(Cl)c3Cl)c2n1
InChIInChI=1S/C20H22Cl2N4O3S/c1-3-4-5-11-30(28,29)25-20(27)17-10-9-16-19(24-17)26(13(2)23-16)12-14-7-6-8-15(21)18(14)22/h6-10H,3-5,11-12H2,1-2H3,(H,25,27)
InChIKeyXYCFFLLIGIAMTD-UHFFFAOYSA-N
XLogP4.34
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-chloro-4-[[2-methyl-5-(pentylsulfonylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-N-methylcarbamate
CID 22484977
3-[[2-chloro-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]phenyl]methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 87999620
propan-2-yl N-[4-[[5-(butylsulfonylcarbamoyl)-2-methylimidazo[4,5-b]pyridin-3-yl]methyl]-3-chlorophenyl]carbamate
CID 22485231
3-[[4-(butylsulfonylamino)-2-chlorophenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22485051
3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methyl-N-(propylsulfamoyl)imidazo[4,5-b]pyridine-5-carboxamide
CID 22485077
N-(benzenesulfonyl)-3-[(4-bromo-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide
CID 22388532
3-[(2,4-dichlorophenyl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22388026
3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide
CID 18467618
3-[(2-chlorophenyl)methyl]-2-methyl-N-(3-trimethylsilylpropylsulfonyl)benzimidazole-5-carboxamide
CID 18680934
3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide
CID 18467577
N-(benzenesulfonyl)-3-[(2-chloro-4-nitrophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide
CID 22388457
3-[[2-chloro-4-(methylamino)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22485047

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dichlorophenyl)methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide?
The IUPAC name of 3-[(2,3-dichlorophenyl)methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide (CID 22388564) is 3-[(2,3-dichlorophenyl)methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide.
What is the SMILES notation for 3-[(2,3-dichlorophenyl)methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide?
The canonical SMILES for 3-[(2,3-dichlorophenyl)methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide is CCCCCS(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3cccc(Cl)c3Cl)c2n1.
What is the InChIKey of 3-[(2,3-dichlorophenyl)methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide?
The InChIKey is XYCFFLLIGIAMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4O3S/c1-3-4-5-11-30(28,29)25-20(27)17-10-9-16-19(24-17)26(13(2)23-16)12-14-7-6-8-15(21)18(14)22/h6-10H,3-5,11-12H2,1-2H3,(H,25,27).
What are the key properties of 3-[(2,3-dichlorophenyl)methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide?
3-[(2,3-dichlorophenyl)methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide has a molecular weight of 469.39 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dichlorophenyl)methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide is sourced from PubChem (CID 22388564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).